Information card for entry 2103937

Structure parameters

• Chemical name: [2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]
• Formula: C24 H11 N5 O8 S4
• Calculated formula: C24 H11 N5 O8 S4
• SMILES: c1c2c(c3c(cc(cc3C2=C(C#N)C#N)N(=O)=O)N(=O)=O)c(cc1C(=O)OC)N(=O)=O.S1C=CSC1=C1SC=CS1
• Title of publication: Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)
• Authors of publication: Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 505 - 511
• a: 6.7816 ± 0.0017 Å
• b: 30.572 ± 0.004 Å
• c: 12.4381 ± 0.0013 Å
• α: 90°
• β: 94.304 ± 0.011°
• γ: 90°
• Cell volume: 2571.5 ± 0.8 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes